scholarly journals Approximate quantum chemical methods for modelling carbohydrate conformation and aromatic interactions: β-cyclodextrin and its adsorption on a single-layer graphene sheet

2017 ◽  
Vol 19 (23) ◽  
pp. 15346-15355 ◽  
Author(s):  
Panichakorn Jaiyong ◽  
Richard A. Bryce
Keyword(s):  
Graphene Sheet ◽  
Quantum Chemical ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Chemical Methods ◽  
P Adsorption ◽  
Layer Graphene ◽  
Aromatic Interactions ◽  
Quantum Chemical Methods ◽  
Carbohydrate Conformation

Adsorption of carbohydrates on graphene has the potential to improve graphene dispersibility in water. Here we assess the ability of DFTB-based and NDDO-based quantum chemical methods to model β-cyclodextrin conformations and interactions with graphene.

scholarly journals Geometrical Dimensional Effect on Natural Frequency of Single Layer Graphene in Armchair Configuration

2021 ◽  
Vol 4 (2) ◽  
Author(s):  
Harshad Patel
Keyword(s):  
Graphene Sheet ◽  
Plate Theory ◽  
Single Layer ◽  
Free Edge ◽  
Single Layer Graphene ◽  
Geometrical Parameters ◽  
Classical Plate Theory ◽  
Element Analysis ◽  
Nanomechanical Resonator ◽  
Layer Graphene

Graphene has remarkable strength, such as yield strength and elasticconstant. The dynamic behaviour of graphene sheet is affected bygeometrical variation in atomic arrangement. This paper introducedgraphene with armchair atomic structure for estimating fundamental naturalfrequencies. The presented analysis can be useful for the possible highfrequency nanomechanical resonator systems. The analytical formulation,based on classical plate theory and continuum solid modelling based finiteelement method have been performed for estimation of fundamental naturalfrequencies of single layer graphene sheet (SGLS) with different boundaryconditions. The free edge and clamped edge boundary conditions have beenconsidered. For simplifying analytical formulations, Blevins approach fordynamic solution has been adopted and for validating analytical results.The finite element analysis of SLGS has been performed using ANSYSsoftware. The effect of variation in geometrical parameters in terms ofwidth and length of SLGS has been analysed for realization of ultra-highfrequency based nanomechanical resonator systems

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